# ================================================================ # GaAs crystal - norm-conserving psp # Computation of phonon frequencies at X-point wavevector # # Test for Abinit: use of a Graphics Processing Unit # # Test automatic use of GPU (automatic setting of use_gpu_cuda) # Low cut-off for test; few k-points # ================================================================ #Datasets #---------------------------------------------------------------- ndtset 4 #First dataset: SC run with 2 kpoints prtden1 1 getden1 0 getwfk1 0 nqpt1 0 kptopt1 0 nkpt1 2 wtk1 0.25 0.75 kpt1 0.25 0.25 0.25 0.25 0.50 0.50 #Second and third datasets: NSC run with 32 kpoints w/o and with qpt iscf2 -2 nqpt2 0 getwfk2 1 getden2 1 iscf3 -2 nqpt3 1 qpt3 0.00 0.50 0.50 getwfk3 2 getden3 1 #Fourth dataset: response calculation getwfk4 2 getwfq4 3 nqpt4 1 qpt4 0.00 0.50 0.50 rfphon4 1 rfatpol4 1 2 rfdir4 1 1 1 wfoptalg4 0 tolwfr4 2.0d-15 #Common data #----------------------------------------------------------------- #Unit cell acell 3*10.60 rprim 0 .5 .5 .5 0 .5 .5 .5 0 natom 2 ntypat 2 typat 1 2 nband 4 occopt 1 xred 3*0.00 3*0.25 znucl 31 33 amu 69.72 74.9216 ixc 3 #K-points and symmetries kptopt 3 ngkpt 5 5 5 nsym 0 chksymbreak 0 #Convergence of SCF nstep 30 tolwfr 1.e-22 wfoptalg 14 #Plane-wave cut-off ecut 4.00 #Miscellaneous prtwf 1 prtden 0 prteig 0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/31ga.pspnc, PseudosTM_pwteter/33as.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t01.abo, tolnlines = 12, tolabs = 1.0e-6, tolrel = 6.e-5 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = M. Torrent #%% keywords = NC, DFPT #%% description = #%% GaAs phonons calculation - norm-conserving psp #%% Test the automatic detection of the GPU and the automatic setting of #%% use_gpu_cuda keyword according to the requested calculation. #%% Ground-states calculations should be run with use_gpu_cuda activated #%% (except if set to 0 in input file) while response fonction calculations #%% should be run with use_gpu_cuda deactivated (at present : ABINIT v7.0). #%%